tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloroisoquinolin-1-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloro-2-phenylpyrimidin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate

C183H248Cl2F4N30O47S5 — CID 158530581

IUPACtert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloroisoquinolin-1-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloro-2-phenylpyrimidin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(Cl)nc(-c3ccccc3)n2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(N3CCCC3)nc(Nc3ccc(F)cc3)n2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(Cl)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)C1CC1)C(=O)NS(=O)(=O)OC1(C)CC1.COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@]4(C(=O)NS(=O)(=O)OC5(C)CC5)C[C@H]4CCC#N)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3)nccc2c1
InChIInChI=1S/C40H57FN8O9S.C37H50N6O10S.C36H49ClN6O9S.C35H48ClN5O9S.C35H44F3N5O10S/c1-9-24-22-40(24,34(52)47-59(54,55)58-39(8)16-17-39)46-32(50)28-20-27(23-49(28)33(51)31(37(2,3)4)45-36(53)57-38(5,6)7)56-30-21-29(48-18-10-11-19-48)43-35(44-30)42-26-14-12-25(41)13-15-26;1-34(2,3)28(40-33(47)52-35(4,5)6)31(45)43-21-25(51-30-26-12-11-24(50-8)18-22(26)13-17-39-30)19-27(43)29(44)41-37(20-23(37)10-9-16-38)32(46)42-54(48,49)53-36(7)14-15-36;1-9-22-19-36(22,31(46)42-53(48,49)52-35(8)15-16-35)41-29(44)24-17-23(50-26-18-25(37)38-28(39-26)21-13-11-10-12-14-21)20-43(24)30(45)27(33(2,3)4)40-32(47)51-34(5,6)7;1-9-21-18-35(21,30(44)40-51(46,47)50-34(8)13-14-34)39-27(42)25-17-23(48-28-24-11-10-22(36)16-20(24)12-15-37-28)19-41(25)29(43)26(32(2,3)4)38-31(45)49-33(5,6)7;1-6-21-17-34(21,30(46)42-54(48,49)53-33(4)12-13-33)41-27(44)25-16-23(51-28-24-10-9-22(50-5)15-20(24)11-14-39-28)18-43(25)29(45)26(19-7-8-19)40-31(47)52-32(2,3)35(36,37)38/h12-15,21,24,27-28,31H,9-11,16-20,22-23H2,1-8H3,(H,45,53)(H,46,50)(H,47,52)(H,42,43,44);11-13,17-18,23,25,27-28H,9-10,14-15,19-21H2,1-8H3,(H,40,47)(H,41,44)(H,42,46);10-14,18,22-24,27H,9,15-17,19-20H2,1-8H3,(H,40,47)(H,41,44)(H,42,46);10-12,15-16,21,23,25-26H,9,13-14,17-19H2,1-8H3,(H,38,45)(H,39,42)(H,40,44);9-11,14-15,19,21,23,25-26H,6-8,12-13,16-18H2,1-5H3,(H,40,47)(H,41,44)(H,42,46)/t24-,27-,28+,31-,40-;23-,25-,27+,28-,37-;22-,23-,24+,27-,36-;21-,23-,25+,26-,35-;21-,23-,25+,26+,34-/m11111/s1
InChIKeyHNHTXSGFCRDPPY-RWBJVRIUSA-N
MW3927.39 g/mol
LogP20.45
Rot. Bonds64

About tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloroisoquinolin-1-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloro-2-phenylpyrimidin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloroisoquinolin-1-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloro-2-phenylpyrimidin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 158530581) has the molecular formula C183H248Cl2F4N30O47S5 and a molecular weight of 3927.39 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloroisoquinolin-1-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloro-2-phenylpyrimidin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloroisoquinolin-1-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloro-2-phenylpyrimidin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID158530581
Molecular FormulaC183H248Cl2F4N30O47S5
Molecular Weight3927.39 g/mol
Exact Mass3923.59
IUPAC Nametert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloroisoquinolin-1-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloro-2-phenylpyrimidin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(Cl)nc(-c3ccccc3)n2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(N3CCCC3)nc(Nc3ccc(F)cc3)n2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(Cl)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)C1CC1)C(=O)NS(=O)(=O)OC1(C)CC1.COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@]4(C(=O)NS(=O)(=O)OC5(C)CC5)C[C@H]4CCC#N)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3)nccc2c1
InChIInChI=1S/C40H57FN8O9S.C37H50N6O10S.C36H49ClN6O9S.C35H48ClN5O9S.C35H44F3N5O10S/c1-9-24-22-40(24,34(52)47-59(54,55)58-39(8)16-17-39)46-32(50)28-20-27(23-49(28)33(51)31(37(2,3)4)45-36(53)57-38(5,6)7)56-30-21-29(48-18-10-11-19-48)43-35(44-30)42-26-14-12-25(41)13-15-26;1-34(2,3)28(40-33(47)52-35(4,5)6)31(45)43-21-25(51-30-26-12-11-24(50-8)18-22(26)13-17-39-30)19-27(43)29(44)41-37(20-23(37)10-9-16-38)32(46)42-54(48,49)53-36(7)14-15-36;1-9-22-19-36(22,31(46)42-53(48,49)52-35(8)15-16-35)41-29(44)24-17-23(50-26-18-25(37)38-28(39-26)21-13-11-10-12-14-21)20-43(24)30(45)27(33(2,3)4)40-32(47)51-34(5,6)7;1-9-21-18-35(21,30(44)40-51(46,47)50-34(8)13-14-34)39-27(42)25-17-23(48-28-24-11-10-22(36)16-20(24)12-15-37-28)19-41(25)29(43)26(32(2,3)4)38-31(45)49-33(5,6)7;1-6-21-17-34(21,30(46)42-54(48,49)53-33(4)12-13-33)41-27(44)25-16-23(51-28-24-10-9-22(50-5)15-20(24)11-14-39-28)18-43(25)29(45)26(19-7-8-19)40-31(47)52-32(2,3)35(36,37)38/h12-15,21,24,27-28,31H,9-11,16-20,22-23H2,1-8H3,(H,45,53)(H,46,50)(H,47,52)(H,42,43,44);11-13,17-18,23,25,27-28H,9-10,14-15,19-21H2,1-8H3,(H,40,47)(H,41,44)(H,42,46);10-14,18,22-24,27H,9,15-17,19-20H2,1-8H3,(H,40,47)(H,41,44)(H,42,46);10-12,15-16,21,23,25-26H,9,13-14,17-19H2,1-8H3,(H,38,45)(H,39,42)(H,40,44);9-11,14-15,19,21,23,25-26H,6-8,12-13,16-18H2,1-5H3,(H,40,47)(H,41,44)(H,42,46)/t24-,27-,28+,31-,40-;23-,25-,27+,28-,37-;22-,23-,24+,27-,36-;21-,23-,25+,26-,35-;21-,23-,25+,26+,34-/m11111/s1
InChIKeyHNHTXSGFCRDPPY-RWBJVRIUSA-N
XLogP20.45
TPSA994.95 Ų
H-Bond Donors16
H-Bond Acceptors57
Rotatable Bonds64
Heavy Atoms271
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003927.39
LogP ≤ 520.45
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1057

Analyze tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloroisoquinolin-1-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloro-2-phenylpyrimidin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloroisoquinolin-1-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloro-2-phenylpyrimidin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloroisoquinolin-1-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloro-2-phenylpyrimidin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 158530581) is tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloroisoquinolin-1-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloro-2-phenylpyrimidin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloroisoquinolin-1-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloro-2-phenylpyrimidin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloroisoquinolin-1-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloro-2-phenylpyrimidin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(Cl)nc(-c3ccccc3)n2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(N3CCCC3)nc(Nc3ccc(F)cc3)n2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(Cl)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)C1CC1)C(=O)NS(=O)(=O)OC1(C)CC1.COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@]4(C(=O)NS(=O)(=O)OC5(C)CC5)C[C@H]4CCC#N)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3)nccc2c1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloroisoquinolin-1-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloro-2-phenylpyrimidin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is HNHTXSGFCRDPPY-RWBJVRIUSA-N. The full InChI is InChI=1S/C40H57FN8O9S.C37H50N6O10S.C36H49ClN6O9S.C35H48ClN5O9S.C35H44F3N5O10S/c1-9-24-22-40(24,34(52)47-59(54,55)58-39(8)16-17-39)46-32(50)28-20-27(23-49(28)33(51)31(37(2,3)4)45-36(53)57-38(5,6)7)56-30-21-29(48-18-10-11-19-48)43-35(44-30)42-26-14-12-25(41)13-15-26;1-34(2,3)28(40-33(47)52-35(4,5)6)31(45)43-21-25(51-30-26-12-11-24(50-8)18-22(26)13-17-39-30)19-27(43)29(44)41-37(20-23(37)10-9-16-38)32(46)42-54(48,49)53-36(7)14-15-36;1-9-22-19-36(22,31(46)42-53(48,49)52-35(8)15-16-35)41-29(44)24-17-23(50-26-18-25(37)38-28(39-26)21-13-11-10-12-14-21)20-43(24)30(45)27(33(2,3)4)40-32(47)51-34(5,6)7;1-9-21-18-35(21,30(44)40-51(46,47)50-34(8)13-14-34)39-27(42)25-17-23(48-28-24-11-10-22(36)16-20(24)12-15-37-28)19-41(25)29(43)26(32(2,3)4)38-31(45)49-33(5,6)7;1-6-21-17-34(21,30(46)42-54(48,49)53-33(4)12-13-33)41-27(44)25-16-23(51-28-24-10-9-22(50-5)15-20(24)11-14-39-28)18-43(25)29(45)26(19-7-8-19)40-31(47)52-32(2,3)35(36,37)38/h12-15,21,24,27-28,31H,9-11,16-20,22-23H2,1-8H3,(H,45,53)(H,46,50)(H,47,52)(H,42,43,44);11-13,17-18,23,25,27-28H,9-10,14-15,19-21H2,1-8H3,(H,40,47)(H,41,44)(H,42,46);10-14,18,22-24,27H,9,15-17,19-20H2,1-8H3,(H,40,47)(H,41,44)(H,42,46);10-12,15-16,21,23,25-26H,9,13-14,17-19H2,1-8H3,(H,38,45)(H,39,42)(H,40,44);9-11,14-15,19,21,23,25-26H,6-8,12-13,16-18H2,1-5H3,(H,40,47)(H,41,44)(H,42,46)/t24-,27-,28+,31-,40-;23-,25-,27+,28-,37-;22-,23-,24+,27-,36-;21-,23-,25+,26-,35-;21-,23-,25+,26+,34-/m11111/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloroisoquinolin-1-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloro-2-phenylpyrimidin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloroisoquinolin-1-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloro-2-phenylpyrimidin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 3927.39 g/mol, XLogP of 20.45, 64 rotatable bonds, 16 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloroisoquinolin-1-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-chloro-2-phenylpyrimidin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-(2-cyanoethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 158530581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).